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LB 11058

CAT: 0013-GTR19241855-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241855-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
LB 11058 is a novel injectable cephalosporin with a C-3 pyridyl vinyl sulfide and a C-7 2-amino-5-chloro-1,3-thiazole moiety. It demonstrates potent in vitro activity against Streptococcus pneumoniae and β-hemolytic streptococci, with a consistent inhibitory pattern against S. aureus, supporting research into novel antibacterial agents.
CAS Number
591207-81-7
Smiles
C (O) (=O) C=1N2[C@@] ([C@H] (NC (/C (=N\O) /C3=C (Cl) SC (N) =N3) =O) C2=O) (SCC1/C=C/SC4=CC (=O) N=C (N) N4) [H]
Molecular Formula
C18H15ClN8O6S3
Molecular Weight
571.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N2E3Pvh36G
CAS Number591207-81-7
PubChem CID9872839
IUPAC Name(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC18H15ClN8O6S3
Molecular Weight571.0
XLogP0.8
Topological Polar Surface Area305
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity1170
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=C(SC(=N3)N)Cl)C(=O)O)/C=C/SC4=CC(=O)NC(=N4)N
InChI
InChI=1S/C18H15ClN8O6S3/c19-12-8(25-18(21)36-12)9(26-33)13(29)24-10-14(30)27-11(16(31)32)5(4-35-15(10)27)1-2-34-7-3-6(28)22-17(20)23-7/h1-3,10,15,33H,4H2,(H2,21,25)(H,24,29)(H,31,32)(H3,20,22,23,28)/b2-1+,26-9-/t10-,15-/m1/s1
InChIKey
POXQRKGEFBKVOI-OKDNWOHVSA-N
Chemical Structure
2D Structure
2D structure of N2E3Pvh36G
CAS: 591207-81-7
CID: 9872839
Formula: C18H15ClN8O6S3
MW: 571.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.0
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass569.9965214
Monoisotopic Mass569.9965214
Topological Polar Surface Area305 Ų
Heavy Atom Count36
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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